trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

C28H50O10Si — CID 67083311

IUPACtrimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@](O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C28H50O10Si/c1-12-13-14-15-16-17-20(38-39(10,11)26(2,3)4)22-23(37-27(5,6)36-22)28(32,25(31)35-9)19(24(30)34-8)18-21(29)33-7/h18,20,22-23,32H,12-17H2,1-11H3/b19-18+/t20-,22-,23+,28+/m0/s1
InChIKeyRKBGWNHGWRCCAA-DWHFRLRJSA-N
MW574.78 g/mol
LogP4.43
Rot. Bonds14

About trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate (PubChem CID 67083311) has the molecular formula C28H50O10Si and a molecular weight of 574.78 g/mol. Its IUPAC name is trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
PubChem CID67083311
Molecular FormulaC28H50O10Si
Molecular Weight574.78 g/mol
Exact Mass574.32
IUPAC Nametrimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@](O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C28H50O10Si/c1-12-13-14-15-16-17-20(38-39(10,11)26(2,3)4)22-23(37-27(5,6)36-22)28(32,25(31)35-9)19(24(30)34-8)18-21(29)33-7/h18,20,22-23,32H,12-17H2,1-11H3/b19-18+/t20-,22-,23+,28+/m0/s1
InChIKeyRKBGWNHGWRCCAA-DWHFRLRJSA-N
XLogP4.43
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate with MolForge

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Related Compounds

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 53230768
dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
CID 87261833
trimethyl (3R)-3-hydroxypentadec-1-ene-1,2,3-tricarboxylate
CID 123748726
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11226527
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102230656
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 46197054
(2S)-2-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
CID 11336490
methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate
CID 135015261
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11811871
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate (CID 67083311) is trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate is CCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@@](O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
The InChIKey is RKBGWNHGWRCCAA-DWHFRLRJSA-N. The full InChI is InChI=1S/C28H50O10Si/c1-12-13-14-15-16-17-20(38-39(10,11)26(2,3)4)22-23(37-27(5,6)36-22)28(32,25(31)35-9)19(24(30)34-8)18-21(29)33-7/h18,20,22-23,32H,12-17H2,1-11H3/b19-18+/t20-,22-,23+,28+/m0/s1.
What are the key properties of trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate has a molecular weight of 574.78 g/mol, XLogP of 4.43, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 67083311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).